Calculation of local water densities in biological systems: a comparison of molecular dynamics simulations and the 3D-RISM-KH molecular theory of solvation.
Stumpe MC, Blinov N, Wishart D, Kovalenko A, Pande VS.
Stumpe MC, et al. Among authors: kovalenko a.
J Phys Chem B. 2011 Jan 20;115(2):319-28. doi: 10.1021/jp102587q. Epub 2010 Dec 21.
J Phys Chem B. 2011.
PMID: 21174421
Free PMC article.
However, due to sampling requirements, it is not clear that MD simulations are, indeed, the method of choice to obtain converged densities at a given level of precision. We here compare the calculation of local water densities with two different methods: MD simulations and …
However, due to sampling requirements, it is not clear that MD simulations are, indeed, the method of choice to obtain converged densities a …